(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

C26H28FN3O5 — CID 67407018

IUPAC(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)N(c1cccc(F)c1)[C@]1(C#N)CCN(C(=O)O)[C@@](C)(Cc2ccccc2)C1
InChIInChI=1S/C26H28FN3O5/c1-3-35-23(32)15-22(31)30(21-11-7-10-20(27)14-21)26(18-28)12-13-29(24(33)34)25(2,17-26)16-19-8-5-4-6-9-19/h4-11,14H,3,12-13,15-17H2,1-2H3,(H,33,34)/t25-,26+/m0/s1
InChIKeyHXJKWVKJRHUYQF-IZZNHLLZSA-N
MW481.52 g/mol
LogP4.15
Rot. Bonds7

About (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid

(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (PubChem CID 67407018) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
PubChem CID67407018
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)N(c1cccc(F)c1)[C@]1(C#N)CCN(C(=O)O)[C@@](C)(Cc2ccccc2)C1
InChIInChI=1S/C26H28FN3O5/c1-3-35-23(32)15-22(31)30(21-11-7-10-20(27)14-21)26(18-28)12-13-29(24(33)34)25(2,17-26)16-19-8-5-4-6-9-19/h4-11,14H,3,12-13,15-17H2,1-2H3,(H,33,34)/t25-,26+/m0/s1
InChIKeyHXJKWVKJRHUYQF-IZZNHLLZSA-N
XLogP4.15
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid (CID 67407018) is (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is CCOC(=O)CC(=O)N(c1cccc(F)c1)[C@]1(C#N)CCN(C(=O)O)[C@@](C)(Cc2ccccc2)C1.
What is the InChIKey of (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is HXJKWVKJRHUYQF-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-3-35-23(32)15-22(31)30(21-11-7-10-20(27)14-21)26(18-28)12-13-29(24(33)34)25(2,17-26)16-19-8-5-4-6-9-19/h4-11,14H,3,12-13,15-17H2,1-2H3,(H,33,34)/t25-,26+/m0/s1.
What are the key properties of (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid?
(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 481.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).